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Design, Molecular Docking and ADMET Studies of 2- Substituted-5-[ (1H-benzimidazol-2yl) methyl] 1,3,4- Oxadiazole Derivatives as Pteridine Reductase 1 Inhibitors
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| Author:
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SHRADDHA A PHADKE, RAKESH R SOMANI, DEVENDER PATHAK
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| Abstract:
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With a view to develop effective agents against Leishmniasis, 2-substituted-5-[(1H-benzimidazol-2yl)
methyl]1,3,4-oxadiazole derivatives (OX1-OX12) were designed. The series was designed by targeting
Pteridine reductase 1 which is an important enzyme responsible for folate ad pterin metabolism. In silico
studies to understand binding of compounds with enzyme as well as physicochemical properties were
undertaken. Compounds OX5 and OX8 gave the best docking scores of -64.7777 and -60.4161 respectively
that were close to dihyrobiopterine (original substrate). The docking scores indicated that enzyme binding may
be governed by the nature and size of the substituents on the oxadiazole ring. Bioactivity studies suggested the
possible drug mechanism as enzyme inhibition. All the compounds complied with Lipinski’s rule of five. Most of
the compounds displayed favorable ADMET properties.
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| Keyword:
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Pteridine Reductase 1; Leishmaniasis; benzimidazole derivatives; docking studies; ADMET; drug likeness.
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| EOI:
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-
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| DOI:
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https://doi.org/10.31838/ijpr/2021.13.02.309
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| Download:
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